GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry1 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499716
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C32H27IrN4O2
Calculation type: Geometry optimization TS
Method(s): b3lyp
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1708.60619941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4326 2.4993 2.5259 4.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8730 -228.2138 -242.2778 -15.8754 -0.0763 7.0235

JOB |

Energies

Energy Value Units
SCF Done: -1708.60619941 Eh
Zero-point correction 0.515524 Eh
Thermal correction to Energy 0.548748 Eh
Thermal correction to Enthalpy 0.549692 Eh
Thermal correction to Gibbs Free Energy 0.449461 Eh
Sum of electronic and zero-point Energies -1708.090675 Eh
Sum of electronic and thermal Energies -1708.057452 Eh
Sum of electronic and thermal Enthalpies -1708.056507 Eh
Sum of electronic and thermal Free Energies -1708.156738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4324 2.4993 2.5260 4.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8733 -228.2139 -242.2779 -15.8752 -0.0763 7.0235

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